4-[[4-fluoro-3-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C25H21FN8O2 — CID 129261897

IUPAC4-[[4-fluoro-3-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCn1ccc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)n1
InChIInChI=1S/C25H21FN8O2/c1-32-9-8-20(31-32)23-29-28-22-14-33(10-11-34(22)23)25(36)18-12-15(6-7-19(18)26)13-21-16-4-2-3-5-17(16)24(35)30-27-21/h2-9,12H,10-11,13-14H2,1H3,(H,30,35)
InChIKeyQEFAGVNFWRMPRZ-UHFFFAOYSA-N
MW484.50 g/mol
LogP2.30
Rot. Bonds4

About 4-[[4-fluoro-3-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 129261897) has the molecular formula C25H21FN8O2 and a molecular weight of 484.50 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID129261897
Molecular FormulaC25H21FN8O2
Molecular Weight484.50 g/mol
Exact Mass484.18
IUPAC Name4-[[4-fluoro-3-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCn1ccc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)n1
InChIInChI=1S/C25H21FN8O2/c1-32-9-8-20(31-32)23-29-28-22-14-33(10-11-34(22)23)25(36)18-12-15(6-7-19(18)26)13-21-16-4-2-3-5-17(16)24(35)30-27-21/h2-9,12H,10-11,13-14H2,1H3,(H,30,35)
InChIKeyQEFAGVNFWRMPRZ-UHFFFAOYSA-N
XLogP2.30
TPSA114.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[4-fluoro-3-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

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7-[(2-Methylimidazol-1-yl)methyl]-2-[(2-methylpyridin-4-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
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7-[(2-Methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
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2-[(4-Ethylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
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7-[(2-Methylimidazol-1-yl)methyl]-2-[(4-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
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7-[(2-Methylimidazol-1-yl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572508
7-[(2-Methylimidazol-1-yl)methyl]-2-[(3-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572565
2-[(3,4-Difluorophenyl)methyl]-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 155566604
2-[(4-Ethyl-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 168271568

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 129261897) is 4-[[4-fluoro-3-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is Cn1ccc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)n1.
What is the InChIKey of 4-[[4-fluoro-3-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is QEFAGVNFWRMPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN8O2/c1-32-9-8-20(31-32)23-29-28-22-14-33(10-11-34(22)23)25(36)18-12-15(6-7-19(18)26)13-21-16-4-2-3-5-17(16)24(35)30-27-21/h2-9,12H,10-11,13-14H2,1H3,(H,30,35).
What are the key properties of 4-[[4-fluoro-3-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 484.50 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 129261897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).